[(2R,3R,6S)-2-(2,4-Difluorophenyl)-6-Hydroxy-3-Methyl-2-(1H-1,2,4-Triazol-1-Ylmethyl)-4-Morpholinyl][4-(Trifluoromethyl)Phenyl]Methanone

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Properties Simple | Detailed

Formula C20H27F5N4O3
IUPAC Name (2s,5r,6r)-6-(2,4-difluorophenyl)-4-[(e)-2-ethylbut-2-enoyl]-5-methyl-6-(3h-1,2,4-triazol-2-ium-2-ylmethyl)morpholin-2-olate trifluoride
Molecular Mass 466.445 g·mol−1
Heat of Formation -1170.4 ± 16.7 kJ·mol−1
Dipole Moment 3.06 ± 1.08 D
Volume 516.37 Å 3
Surface Area 407.3 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy 1.75 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,6s)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-4-morpholinyl]-[4-(trifluoromethyl)phenyl]methanone
  • [(2r,3r,6s)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
  • ur-9746
InChIKey QJHNXGWLYVMQTP-YIILKADPSA-N
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